2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide

C15H24OS2 — CID 76505254

IUPAC2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide
SMILESC#CC1CCC(C2SCC(C(C)C)CS2=O)CC1
InChIInChI=1S/C15H24OS2/c1-4-12-5-7-13(8-6-12)15-17-9-14(11(2)3)10-18(15)16/h1,11-15H,5-10H2,2-3H3
InChIKeyMWWPDVGRYBWSRY-UHFFFAOYSA-N
MW284.49 g/mol
LogP3.52
Rot. Bonds2

About 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide

2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide (PubChem CID 76505254) has the molecular formula C15H24OS2 and a molecular weight of 284.49 g/mol. Its IUPAC name is 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide
PubChem CID76505254
Molecular FormulaC15H24OS2
Molecular Weight284.49 g/mol
Exact Mass284.13
IUPAC Name2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide
SMILESC#CC1CCC(C2SCC(C(C)C)CS2=O)CC1
InChIInChI=1S/C15H24OS2/c1-4-12-5-7-13(8-6-12)15-17-9-14(11(2)3)10-18(15)16/h1,11-15H,5-10H2,2-3H3
InChIKeyMWWPDVGRYBWSRY-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethynyl-3-propan-2-ylcyclobutane
CID 176753100
1-ethynyl-4-(4-methylcyclohexyl)cyclohexane
CID 23556447
ethane-1,2-diol;ethynylcyclopropane
CID 90281730
3-propan-2-ylthietane 1-oxide
CID 118301712
2-ethynyl-5-propan-2-yl-1,3-dioxane
CID 89076528
4-propan-2-ylcyclohexane-1-carbonitrile
CID 160915372
[(1R)-5-ethynyl-2-propan-2-ylcyclohexyl] carbamate
CID 144521741
(2R,5R)-2-methyl-5-propan-2-yl-1,3-oxathiane
CID 92860765
1-(aminomethyl)-N-but-3-yn-2-yl-4-propan-2-ylcyclohexan-1-amine
CID 114416143
propan-2-ylcyclopropane;hydroiodide
CID 162314014
4-propan-2-ylpiperidine-1-carbaldehyde
CID 45083861
(2R,4aS,8aR)-2-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 129374932

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide?
The IUPAC name of 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide (CID 76505254) is 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide.
What is the SMILES notation for 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide?
The canonical SMILES for 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide is C#CC1CCC(C2SCC(C(C)C)CS2=O)CC1.
What is the InChIKey of 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide?
The InChIKey is MWWPDVGRYBWSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS2/c1-4-12-5-7-13(8-6-12)15-17-9-14(11(2)3)10-18(15)16/h1,11-15H,5-10H2,2-3H3.
What are the key properties of 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide?
2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide has a molecular weight of 284.49 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide is sourced from PubChem (CID 76505254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).